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[ CAS No. 1272756-61-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1272756-61-2
Chemical Structure| 1272756-61-2
Chemical Structure| 1272756-61-2
Structure of 1272756-61-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1272756-61-2 ]

CAS No. :1272756-61-2 MDL No. :MFCD18651781
Formula : C12H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JVUYOFXNCCQJIU-UHFFFAOYSA-N
M.W : 216.24 Pubchem ID :53396410
Synonyms :

Calculated chemistry of [ 1272756-61-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.27
TPSA : 53.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.97 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 6.05 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.513 mg/ml ; 0.00237 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 1272756-61-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:3439
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1272756-61-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1272756-61-2 ]

[ 1272756-61-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1272756-61-2 ]
  • [ 67-64-1 ]
  • [ 2409919-70-4 ]
YieldReaction ConditionsOperation in experiment
With morpholin-4-ium 2,2,2-trifluoroacetate Reflux;
  • 2
  • [ 110-91-8 ]
  • [ 218301-22-5 ]
  • [ 1272756-61-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In tetrahydrofuran at 65℃;
  • 3
  • [ 1272756-61-2 ]
  • [ 2468199-98-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: morpholin-4-ium 2,2,2-trifluoroacetate / Reflux 2: 2-pyrrolidinone hydrotribromide / tetrahydrofuran / 20 °C 3: potassium carbonate / 1,4-dioxane / 80 °C
  • 4
  • [ 1272756-61-2 ]
  • [ 2409919-41-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: morpholin-4-ium 2,2,2-trifluoroacetate / Reflux 2: 2-pyrrolidinone hydrotribromide / tetrahydrofuran / 20 °C
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